1-{5-[(5,6-dimethylpyrimidin-4-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol

• ChemBase编号: 480266
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nc2c(C(Nc3c(c(ncn3)C)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ncnc(c1C)C)(C)C
• InChI: InChI=1S/C21H30N6O/c1-13-14(2)23-12-24-19(13)25-17-9-21(3,4)10-18-16(17)11-22-20(26-18)27-7-5-15(28)6-8-27/h11-12,15,17,28H,5-10H2,1-4H3,(H,23,24,25)
• InChIKey: FCVQDIRXBSPRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(5,6-dimethylpyrimidin-4-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-{5-[(5,6-dimethylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl}piperidin-4-ol
• 别名: 1-{5-[(5,6-dimethylpyrimidin-4-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177382
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6039238
• LogD (pH = 7.4): 2.105032
• Log P: 2.11739
• 摩尔折射率: 113.0198 cm^3
• 极化性: 41.490307 Å^3
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.08
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 3